| General Information | |
|---|---|
| ZINC ID | ZINC000028822087 |
| Molecular Weight (Da) | 354 |
| SMILES | COC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.475 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 26 |
| LogP | 6.226 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 46.53 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | + |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | + |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.988 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 4.3 |
| Xlogp3 | 6.32 |
| Wlogp | 5.69 |
| Mlogp | 4.64 |
| Silicos-it log p | 6.38 |
| Consensus log p | 5.46 |
| Esol log s | -5.83 |
| Esol solubility (mg/ml) | 0.000521 |
| Esol solubility (mol/l) | 0.00000147 |
| Esol class | Moderately |
| Ali log s | -7.09 |
| Ali solubility (mg/ml) | 0.000029 |
| Ali solubility (mol/l) | 8.19E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.59 |
| Silicos-it solubility (mg/ml) | 0.00000911 |
| Silicos-it solubility (mol/l) | 2.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.98 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.854 |
| Logd | 4.542 |
| Logp | 6.512 |
| F (20%) | 0.989 |
| F (30%) | 0.965 |
| Mdck | 1.35E-05 |
| Ppb | 0.9842 |
| Vdss | 0.634 |
| Fu | 0.0124 |
| Cyp1a2-inh | 0.68 |
| Cyp1a2-sub | 0.853 |
| Cyp2c19-inh | 0.868 |
| Cyp2c19-sub | 0.145 |
| Cl | 5.788 |
| T12 | 0.22 |
| H-ht | 0.26 |
| Dili | 0.111 |
| Roa | 0.179 |
| Fdamdd | 0.411 |
| Skinsen | 0.885 |
| Ec | 0.005 |
| Ei | 0.072 |
| Respiratory | 0.696 |
| Bcf | 1.987 |
| Igc50 | 5.179 |
| Lc50 | 5.454 |
| Lc50dm | 6.104 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.084 |
| Nr-aromatase | 0.114 |
| Nr-er | 0.671 |
| Nr-er-lbd | 0.078 |
| Nr-ppar-gamma | 0.611 |
| Sr-are | 0.406 |
| Sr-atad5 | 0.078 |
| Sr-hse | 0.21 |
| Sr-mmp | 0.877 |
| Sr-p53 | 0.086 |
| Vol | 397.167 |
| Dense | 0.892 |
| Flex | 0.615 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.513 |
| Synth | 2.332 |
| Fsp3 | 0.435 |
| Mce-18 | 16 |
| Natural product-likeness | 0.15 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |